1-butylindole-6-carbaldehyde

C13H15NO — CID 102910960

IUPAC1-butylindole-6-carbaldehyde
SMILESCCCCn1ccc2ccc(C=O)cc21
InChIInChI=1S/C13H15NO/c1-2-3-7-14-8-6-12-5-4-11(10-15)9-13(12)14/h4-6,8-10H,2-3,7H2,1H3
InChIKeyJXDQTMHAOUAUFS-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.25
Rot. Bonds4

About 1-butylindole-6-carbaldehyde

1-butylindole-6-carbaldehyde (PubChem CID 102910960) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-butylindole-6-carbaldehyde.

Molecular Properties

Compound Name1-butylindole-6-carbaldehyde
PubChem CID102910960
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-butylindole-6-carbaldehyde
SMILESCCCCn1ccc2ccc(C=O)cc21
InChIInChI=1S/C13H15NO/c1-2-3-7-14-8-6-12-5-4-11(10-15)9-13(12)14/h4-6,8-10H,2-3,7H2,1H3
InChIKeyJXDQTMHAOUAUFS-UHFFFAOYSA-N
XLogP3.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropyl)indole-6-carbaldehyde
CID 102911092
1-[3-(dimethylamino)propyl]indole-6-carbaldehyde
CID 102911050
1-(4-methoxybutyl)indole-6-carbaldehyde
CID 102910948
1-(5-hydroxypentyl)indole-6-carbaldehyde
CID 102911097
1-butyl-6-chloroindole
CID 67583801
1-(4-phenylbutyl)indole-6-carbaldehyde
CID 102910951
1-(3,3,3-trifluoropropyl)indole-6-carbaldehyde
CID 102911175
1-[2-(2-methoxyethoxy)ethyl]indole-6-carbaldehyde
CID 102911359
1-[(E)-but-2-enyl]indole-6-carbaldehyde
CID 102910985
2-(6-formylindol-1-yl)acetamide
CID 28958282
1-[(2,4,6-trimethylphenyl)methyl]indole-6-carbaldehyde
CID 102910928
1-decyl-6-methylindole
CID 116546893

Frequently Asked Questions

What is the IUPAC name of 1-butylindole-6-carbaldehyde?
The IUPAC name of 1-butylindole-6-carbaldehyde (CID 102910960) is 1-butylindole-6-carbaldehyde.
What is the SMILES notation for 1-butylindole-6-carbaldehyde?
The canonical SMILES for 1-butylindole-6-carbaldehyde is CCCCn1ccc2ccc(C=O)cc21.
What is the InChIKey of 1-butylindole-6-carbaldehyde?
The InChIKey is JXDQTMHAOUAUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-3-7-14-8-6-12-5-4-11(10-15)9-13(12)14/h4-6,8-10H,2-3,7H2,1H3.
What are the key properties of 1-butylindole-6-carbaldehyde?
1-butylindole-6-carbaldehyde has a molecular weight of 201.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylindole-6-carbaldehyde is sourced from PubChem (CID 102910960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).